(3R)-1-{[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}pyrrolidin-3-ol

• ChemBase编号: 405757
• 分子式: C22H23ClN2O3
• 平均质量: 398.88262
• 单一同位素质量: 398.13972029
• SMILES: n1c(c(cc2c1cc(c(c2)OC)OC)CN1C[C@@H](CC1)O)c1cc(Cl)ccc1
• Canonical SMILES: COc1cc2cc(CN3CC[C@H](C3)O)c(nc2cc1OC)c1cccc(c1)Cl
• InChI: InChI=1S/C22H23ClN2O3/c1-27-20-10-15-8-16(12-25-7-6-18(26)13-25)22(14-4-3-5-17(23)9-14)24-19(15)11-21(20)28-2/h3-5,8-11,18,26H,6-7,12-13H2,1-2H3/t18-/m1/s1
• InChIKey: SHYIPWVDBRIUHM-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-{[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-{[2-(3-chlorophenyl)-6,7-dimethoxyquinolin-3-yl]methyl}pyrrolidin-3-ol
• 别名: (3R)-1-{[2-(3-chlorophenyl)-6,7-dimethoxy-3-quinolinyl]methyl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.846691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5504769
• LogD (pH = 7.4): 2.2177145
• Log P: 3.652175
• 摩尔折射率: 109.8763 cm^3
• 极化性: 45.42537 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.91
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5